methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate

C28H29BrN4O3 — CID 126321420

IUPACmethyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
SMILESCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C28H29BrN4O3/c1-17-23(21-11-7-8-12-25(21)32(17)18(2)28(35)36-3)16-30-33-26(19-9-5-4-6-10-19)31-24-14-13-20(29)15-22(24)27(33)34/h7-8,11-16,18-19H,4-6,9-10H2,1-3H3/t18-/m0/s1
InChIKeyIQXGUQLBPCLNII-SFHVURJKSA-N
MW549.47 g/mol
LogP6.09
Rot. Bonds5

About methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate

methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate (PubChem CID 126321420) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
PubChem CID126321420
Molecular FormulaC28H29BrN4O3
Molecular Weight549.47 g/mol
Exact Mass548.14
IUPAC Namemethyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
SMILESCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C28H29BrN4O3/c1-17-23(21-11-7-8-12-25(21)32(17)18(2)28(35)36-3)16-30-33-26(19-9-5-4-6-10-19)31-24-14-13-20(29)15-22(24)27(33)34/h7-8,11-16,18-19H,4-6,9-10H2,1-3H3/t18-/m0/s1
InChIKeyIQXGUQLBPCLNII-SFHVURJKSA-N
XLogP6.09
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
CID 126307571
ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126296803
3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126332252
ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126313304
6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126326344
(2R)-2-[1-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoic acid
CID 126340518
6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126316993
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126324919
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815
(2R)-2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126330142
2-[3-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetic acid
CID 126296511

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate (CID 126321420) is methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate is COC(=O)[C@H](C)n1c(C)c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc21.
What is the InChIKey of methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?
The InChIKey is IQXGUQLBPCLNII-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29BrN4O3/c1-17-23(21-11-7-8-12-25(21)32(17)18(2)28(35)36-3)16-30-33-26(19-9-5-4-6-10-19)31-24-14-13-20(29)15-22(24)27(33)34/h7-8,11-16,18-19H,4-6,9-10H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?
methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate has a molecular weight of 549.47 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate is sourced from PubChem (CID 126321420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).